2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline

C26H19F3N4O2 — CID 6241015

IUPAC2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H19F3N4O2/c27-26(28,29)20-13-16-24(25(17-20)33(34)35)31-30-18-19-11-14-23(15-12-19)32(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,31H/b30-18-
InChIKeyIIUPLYFBYCEGOA-YKQZZPSBSA-N
MW476.46 g/mol
LogP7.53
Rot. Bonds7

About 2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline

2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 6241015) has the molecular formula C26H19F3N4O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is 2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID6241015
Molecular FormulaC26H19F3N4O2
Molecular Weight476.46 g/mol
Exact Mass476.15
IUPAC Name2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H19F3N4O2/c27-26(28,29)20-13-16-24(25(17-20)33(34)35)31-30-18-19-11-14-23(15-12-19)32(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,31H/b30-18-
InChIKeyIIUPLYFBYCEGOA-YKQZZPSBSA-N
XLogP7.53
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3924032
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 5175098
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline
CID 50853703
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126082313
ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126109455
N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
CID 3089334

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline (CID 6241015) is 2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is IIUPLYFBYCEGOA-YKQZZPSBSA-N. The full InChI is InChI=1S/C26H19F3N4O2/c27-26(28,29)20-13-16-24(25(17-20)33(34)35)31-30-18-19-11-14-23(15-12-19)32(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,31H/b30-18-.
What are the key properties of 2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline?
2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 476.46 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 6241015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).